N-(4-bromo-2,6-dichlorophenyl)-2-piperidin-4-ylsulfanylacetamide

C13H15BrCl2N2OS — CID 114626544

IUPACN-(4-bromo-2,6-dichlorophenyl)-2-piperidin-4-ylsulfanylacetamide
SMILESO=C(CSC1CCNCC1)Nc1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C13H15BrCl2N2OS/c14-8-5-10(15)13(11(16)6-8)18-12(19)7-20-9-1-3-17-4-2-9/h5-6,9,17H,1-4,7H2,(H,18,19)
InChIKeyCMDHTXQNNCZOQT-UHFFFAOYSA-N
MW398.15 g/mol
LogP4.18
Rot. Bonds4

About N-(4-bromo-2,6-dichlorophenyl)-2-piperidin-4-ylsulfanylacetamide

N-(4-bromo-2,6-dichlorophenyl)-2-piperidin-4-ylsulfanylacetamide (PubChem CID 114626544) has the molecular formula C13H15BrCl2N2OS and a molecular weight of 398.15 g/mol. Its IUPAC name is N-(4-bromo-2,6-dichlorophenyl)-2-piperidin-4-ylsulfanylacetamide.

Molecular Properties

Compound NameN-(4-bromo-2,6-dichlorophenyl)-2-piperidin-4-ylsulfanylacetamide
PubChem CID114626544
Molecular FormulaC13H15BrCl2N2OS
Molecular Weight398.15 g/mol
Exact Mass395.95
IUPAC NameN-(4-bromo-2,6-dichlorophenyl)-2-piperidin-4-ylsulfanylacetamide
SMILESO=C(CSC1CCNCC1)Nc1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C13H15BrCl2N2OS/c14-8-5-10(15)13(11(16)6-8)18-12(19)7-20-9-1-3-17-4-2-9/h5-6,9,17H,1-4,7H2,(H,18,19)
InChIKeyCMDHTXQNNCZOQT-UHFFFAOYSA-N
XLogP4.18
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.15
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,6-dichlorophenyl)-2-piperidin-4-ylsulfanylacetamide?
The IUPAC name of N-(4-bromo-2,6-dichlorophenyl)-2-piperidin-4-ylsulfanylacetamide (CID 114626544) is N-(4-bromo-2,6-dichlorophenyl)-2-piperidin-4-ylsulfanylacetamide.
What is the SMILES notation for N-(4-bromo-2,6-dichlorophenyl)-2-piperidin-4-ylsulfanylacetamide?
The canonical SMILES for N-(4-bromo-2,6-dichlorophenyl)-2-piperidin-4-ylsulfanylacetamide is O=C(CSC1CCNCC1)Nc1c(Cl)cc(Br)cc1Cl.
What is the InChIKey of N-(4-bromo-2,6-dichlorophenyl)-2-piperidin-4-ylsulfanylacetamide?
The InChIKey is CMDHTXQNNCZOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrCl2N2OS/c14-8-5-10(15)13(11(16)6-8)18-12(19)7-20-9-1-3-17-4-2-9/h5-6,9,17H,1-4,7H2,(H,18,19).
What are the key properties of N-(4-bromo-2,6-dichlorophenyl)-2-piperidin-4-ylsulfanylacetamide?
N-(4-bromo-2,6-dichlorophenyl)-2-piperidin-4-ylsulfanylacetamide has a molecular weight of 398.15 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,6-dichlorophenyl)-2-piperidin-4-ylsulfanylacetamide is sourced from PubChem (CID 114626544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).